################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53823 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name backbone_assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53823 1 2 '3D HNCA' . . . 53823 1 3 '3D HN(CO)CA' . . . 53823 1 4 '3D HNCACB' . . . 53823 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53823 1 2 $software_2 . . 53823 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 9 9 SER CA C 13 58.4509 0.0000 . 1 . . . . . 607 SER CA . 53823 1 2 . 1 . 1 9 9 SER CB C 13 64.1986 0.0000 . 1 . . . . . 607 SER CB . 53823 1 3 . 1 . 1 10 10 ASP H H 1 8.4122 0.0000 . 1 . . . . . 608 ASP H . 53823 1 4 . 1 . 1 10 10 ASP CA C 13 54.9741 0.0000 . 1 . . . . . 608 ASP CA . 53823 1 5 . 1 . 1 10 10 ASP CB C 13 41.0112 0.0000 . 1 . . . . . 608 ASP CB . 53823 1 6 . 1 . 1 10 10 ASP N N 15 122.9202 0.0000 . 1 . . . . . 608 ASP N . 53823 1 7 . 1 . 1 11 11 SER H H 1 8.0892 0.0000 . 1 . . . . . 609 SER H . 53823 1 8 . 1 . 1 11 11 SER CA C 13 59.0646 0.0000 . 1 . . . . . 609 SER CA . 53823 1 9 . 1 . 1 11 11 SER CB C 13 63.7578 0.0000 . 1 . . . . . 609 SER CB . 53823 1 10 . 1 . 1 11 11 SER N N 15 115.7028 0.0000 . 1 . . . . . 609 SER N . 53823 1 11 . 1 . 1 12 12 GLU H H 1 8.1781 0.0000 . 1 . . . . . 610 GLU H . 53823 1 12 . 1 . 1 12 12 GLU CA C 13 57.0150 0.0000 . 1 . . . . . 610 GLU CA . 53823 1 13 . 1 . 1 12 12 GLU CB C 13 29.9609 0.0000 . 1 . . . . . 610 GLU CB . 53823 1 14 . 1 . 1 12 12 GLU N N 15 122.5979 0.0000 . 1 . . . . . 610 GLU N . 53823 1 15 . 1 . 1 13 13 ARG H H 1 7.9590 0.0000 . 1 . . . . . 611 ARG H . 53823 1 16 . 1 . 1 13 13 ARG CA C 13 56.3858 0.0000 . 1 . . . . . 611 ARG CA . 53823 1 17 . 1 . 1 13 13 ARG CB C 13 30.8256 0.0000 . 1 . . . . . 611 ARG CB . 53823 1 18 . 1 . 1 13 13 ARG N N 15 120.8028 0.0000 . 1 . . . . . 611 ARG N . 53823 1 19 . 1 . 1 14 14 GLU H H 1 8.1213 0.0000 . 1 . . . . . 612 GLU H . 53823 1 20 . 1 . 1 14 14 GLU CA C 13 56.5249 0.0000 . 1 . . . . . 612 GLU CA . 53823 1 21 . 1 . 1 14 14 GLU CB C 13 30.2357 0.0000 . 1 . . . . . 612 GLU CB . 53823 1 22 . 1 . 1 14 14 GLU N N 15 121.2321 0.0000 . 1 . . . . . 612 GLU N . 53823 1 23 . 1 . 1 15 15 ARG H H 1 8.1078 0.0000 . 1 . . . . . 613 ARG H . 53823 1 24 . 1 . 1 15 15 ARG CA C 13 53.9837 0.0000 . 1 . . . . . 613 ARG CA . 53823 1 25 . 1 . 1 15 15 ARG N N 15 123.0435 0.0000 . 1 . . . . . 613 ARG N . 53823 1 26 . 1 . 1 16 16 PRO CA C 13 63.4685 0.0000 . 1 . . . . . 614 PRO CA . 53823 1 27 . 1 . 1 16 16 PRO CB C 13 32.0324 0.0000 . 1 . . . . . 614 PRO CB . 53823 1 28 . 1 . 1 17 17 GLY H H 1 8.3182 0.0000 . 1 . . . . . 615 GLY H . 53823 1 29 . 1 . 1 17 17 GLY CA C 13 45.2198 0.0000 . 1 . . . . . 615 GLY CA . 53823 1 30 . 1 . 1 17 17 GLY N N 15 109.4708 0.0000 . 1 . . . . . 615 GLY N . 53823 1 31 . 1 . 1 18 18 LEU H H 1 7.9765 0.0000 . 1 . . . . . 616 LEU H . 53823 1 32 . 1 . 1 18 18 LEU CA C 13 55.3808 0.0000 . 1 . . . . . 616 LEU CA . 53823 1 33 . 1 . 1 18 18 LEU CB C 13 42.6632 0.0000 . 1 . . . . . 616 LEU CB . 53823 1 34 . 1 . 1 18 18 LEU N N 15 122.0645 0.0000 . 1 . . . . . 616 LEU N . 53823 1 35 . 1 . 1 19 19 VAL H H 1 7.9119 0.0000 . 1 . . . . . 617 VAL H . 53823 1 36 . 1 . 1 19 19 VAL CA C 13 59.7582 0.0000 . 1 . . . . . 617 VAL CA . 53823 1 37 . 1 . 1 19 19 VAL N N 15 121.9544 0.0000 . 1 . . . . . 617 VAL N . 53823 1 38 . 1 . 1 20 20 PRO CA C 13 63.1756 0.0000 . 1 . . . . . 618 PRO CA . 53823 1 39 . 1 . 1 20 20 PRO CB C 13 32.0253 0.0000 . 1 . . . . . 618 PRO CB . 53823 1 40 . 1 . 1 21 21 ARG H H 1 8.3227 0.0000 . 1 . . . . . 619 ARG H . 53823 1 41 . 1 . 1 21 21 ARG CA C 13 56.2996 0.0000 . 1 . . . . . 619 ARG CA . 53823 1 42 . 1 . 1 21 21 ARG CB C 13 30.9396 0.0000 . 1 . . . . . 619 ARG CB . 53823 1 43 . 1 . 1 21 21 ARG N N 15 122.0210 0.0000 . 1 . . . . . 619 ARG N . 53823 1 44 . 1 . 1 22 22 GLY H H 1 8.3735 0.0000 . 1 . . . . . 620 GLY H . 53823 1 45 . 1 . 1 22 22 GLY CA C 13 45.2036 0.0000 . 1 . . . . . 620 GLY CA . 53823 1 46 . 1 . 1 22 22 GLY N N 15 110.6370 0.0000 . 1 . . . . . 620 GLY N . 53823 1 47 . 1 . 1 23 23 SER H H 1 8.1173 0.0000 . 1 . . . . . 621 SER H . 53823 1 48 . 1 . 1 23 23 SER CA C 13 58.5693 0.0000 . 1 . . . . . 621 SER CA . 53823 1 49 . 1 . 1 23 23 SER CB C 13 64.0790 0.0000 . 1 . . . . . 621 SER CB . 53823 1 50 . 1 . 1 23 23 SER N N 15 116.0646 0.0000 . 1 . . . . . 621 SER N . 53823 1 51 . 1 . 1 24 24 ALA H H 1 8.2877 0.0000 . 1 . . . . . 622 ALA H . 53823 1 52 . 1 . 1 24 24 ALA CA C 13 52.5998 0.0000 . 1 . . . . . 622 ALA CA . 53823 1 53 . 1 . 1 24 24 ALA CB C 13 19.2530 0.0000 . 1 . . . . . 622 ALA CB . 53823 1 54 . 1 . 1 24 24 ALA N N 15 125.9550 0.0000 . 1 . . . . . 622 ALA N . 53823 1 55 . 1 . 1 25 25 ASP H H 1 8.0537 0.0000 . 1 . . . . . 623 ASP H . 53823 1 56 . 1 . 1 25 25 ASP CA C 13 54.5698 0.0000 . 1 . . . . . 623 ASP CA . 53823 1 57 . 1 . 1 25 25 ASP N N 15 119.2830 0.0000 . 1 . . . . . 623 ASP N . 53823 1 58 . 1 . 1 26 26 HIS CA C 13 55.8253 0.0000 . 1 . . . . . 624 HIS CA . 53823 1 59 . 1 . 1 26 26 HIS CB C 13 31.9417 0.0000 . 1 . . . . . 624 HIS CB . 53823 1 60 . 1 . 1 27 27 ASP H H 1 8.2301 0.0000 . 1 . . . . . 625 ASP H . 53823 1 61 . 1 . 1 27 27 ASP CA C 13 54.3697 0.0000 . 1 . . . . . 625 ASP CA . 53823 1 62 . 1 . 1 27 27 ASP CB C 13 41.3473 0.0000 . 1 . . . . . 625 ASP CB . 53823 1 63 . 1 . 1 27 27 ASP N N 15 121.3862 0.0000 . 1 . . . . . 625 ASP N . 53823 1 64 . 1 . 1 28 28 ALA H H 1 8.0249 0.0000 . 1 . . . . . 626 ALA H . 53823 1 65 . 1 . 1 28 28 ALA CA C 13 50.7640 0.0000 . 1 . . . . . 626 ALA CA . 53823 1 66 . 1 . 1 28 28 ALA N N 15 125.2191 0.0000 . 1 . . . . . 626 ALA N . 53823 1 67 . 1 . 1 29 29 PRO CA C 13 63.2882 0.0000 . 1 . . . . . 627 PRO CA . 53823 1 68 . 1 . 1 29 29 PRO CB C 13 29.4281 0.0000 . 1 . . . . . 627 PRO CB . 53823 1 69 . 1 . 1 30 30 GLN H H 1 8.3900 0.0000 . 1 . . . . . 628 GLN H . 53823 1 70 . 1 . 1 30 30 GLN CA C 13 55.7822 0.0000 . 1 . . . . . 628 GLN CA . 53823 1 71 . 1 . 1 30 30 GLN CB C 13 29.8957 0.0000 . 1 . . . . . 628 GLN CB . 53823 1 72 . 1 . 1 30 30 GLN N N 15 120.4251 0.0000 . 1 . . . . . 628 GLN N . 53823 1 73 . 1 . 1 31 31 MET H H 1 8.3780 0.0000 . 1 . . . . . 629 MET H . 53823 1 74 . 1 . 1 31 31 MET CA C 13 55.6606 0.0000 . 1 . . . . . 629 MET CA . 53823 1 75 . 1 . 1 31 31 MET CB C 13 29.1674 0.0000 . 1 . . . . . 629 MET CB . 53823 1 76 . 1 . 1 31 31 MET N N 15 121.2123 0.0000 . 1 . . . . . 629 MET N . 53823 1 77 . 1 . 1 32 32 ASN H H 1 8.2805 0.0000 . 1 . . . . . 630 ASN H . 53823 1 78 . 1 . 1 32 32 ASN CA C 13 56.7138 0.0000 . 1 . . . . . 630 ASN CA . 53823 1 79 . 1 . 1 32 32 ASN N N 15 121.6005 0.0000 . 1 . . . . . 630 ASN N . 53823 1 80 . 1 . 1 36 36 ILE H H 1 7.9326 0.0000 . 1 . . . . . 634 ILE H . 53823 1 81 . 1 . 1 36 36 ILE CA C 13 65.0477 0.0000 . 1 . . . . . 634 ILE CA . 53823 1 82 . 1 . 1 36 36 ILE N N 15 121.6941 0.0000 . 1 . . . . . 634 ILE N . 53823 1 83 . 1 . 1 37 37 GLY H H 1 8.4181 0.0000 . 1 . . . . . 635 GLY H . 53823 1 84 . 1 . 1 37 37 GLY CA C 13 47.8796 0.0000 . 1 . . . . . 635 GLY CA . 53823 1 85 . 1 . 1 37 37 GLY N N 15 107.4480 0.0000 . 1 . . . . . 635 GLY N . 53823 1 86 . 1 . 1 69 69 TYR H H 1 7.9090 0.0000 . 1 . . . . . 667 TYR H . 53823 1 87 . 1 . 1 69 69 TYR CA C 13 58.2762 0.0000 . 1 . . . . . 667 TYR CA . 53823 1 88 . 1 . 1 69 69 TYR N N 15 119.4845 0.0000 . 1 . . . . . 667 TYR N . 53823 1 89 . 1 . 1 70 70 GLY H H 1 8.1206 0.0000 . 1 . . . . . 668 GLY H . 53823 1 90 . 1 . 1 70 70 GLY CA C 13 45.4246 0.0000 . 1 . . . . . 668 GLY CA . 53823 1 91 . 1 . 1 70 70 GLY N N 15 110.0867 0.0000 . 1 . . . . . 668 GLY N . 53823 1 92 . 1 . 1 71 71 ARG H H 1 8.1178 0.0000 . 1 . . . . . 669 ARG H . 53823 1 93 . 1 . 1 71 71 ARG CA C 13 56.3296 0.0000 . 1 . . . . . 669 ARG CA . 53823 1 94 . 1 . 1 71 71 ARG CB C 13 30.9396 0.0000 . 1 . . . . . 669 ARG CB . 53823 1 95 . 1 . 1 71 71 ARG N N 15 119.9644 0.0000 . 1 . . . . . 669 ARG N . 53823 1 96 . 1 . 1 72 72 GLY H H 1 8.3182 0.0000 . 1 . . . . . 670 GLY H . 53823 1 97 . 1 . 1 72 72 GLY CA C 13 45.2682 0.0000 . 1 . . . . . 670 GLY CA . 53823 1 98 . 1 . 1 72 72 GLY N N 15 109.4708 0.0000 . 1 . . . . . 670 GLY N . 53823 1 99 . 1 . 1 73 73 GLU H H 1 8.2093 0.0000 . 1 . . . . . 671 GLU H . 53823 1 100 . 1 . 1 73 73 GLU CA C 13 56.5914 0.0000 . 1 . . . . . 671 GLU CA . 53823 1 101 . 1 . 1 73 73 GLU CB C 13 30.3794 0.0000 . 1 . . . . . 671 GLU CB . 53823 1 102 . 1 . 1 73 73 GLU N N 15 120.5673 0.0000 . 1 . . . . . 671 GLU N . 53823 1 103 . 1 . 1 74 74 ASN H H 1 8.3143 0.0000 . 1 . . . . . 672 ASN H . 53823 1 104 . 1 . 1 74 74 ASN CA C 13 53.3013 0.0000 . 1 . . . . . 672 ASN CA . 53823 1 105 . 1 . 1 74 74 ASN N N 15 119.3146 0.0000 . 1 . . . . . 672 ASN N . 53823 1 106 . 1 . 1 76 76 GLU CB C 13 30.1552 0.0000 . 1 . . . . . 674 GLU CB . 53823 1 107 . 1 . 1 77 77 TRP H H 1 8.1431 0.0000 . 1 . . . . . 675 TRP H . 53823 1 108 . 1 . 1 77 77 TRP CA C 13 57.2308 0.0000 . 1 . . . . . 675 TRP CA . 53823 1 109 . 1 . 1 77 77 TRP CB C 13 29.5126 0.0000 . 1 . . . . . 675 TRP CB . 53823 1 110 . 1 . 1 77 77 TRP N N 15 122.5842 0.0000 . 1 . . . . . 675 TRP N . 53823 1 111 . 1 . 1 78 78 ARG H H 1 7.8519 0.0000 . 1 . . . . . 676 ARG H . 53823 1 112 . 1 . 1 78 78 ARG CA C 13 55.7838 0.0000 . 1 . . . . . 676 ARG CA . 53823 1 113 . 1 . 1 78 78 ARG CB C 13 31.3693 0.0000 . 1 . . . . . 676 ARG CB . 53823 1 114 . 1 . 1 78 78 ARG N N 15 123.1118 0.0000 . 1 . . . . . 676 ARG N . 53823 1 115 . 1 . 1 79 79 GLU H H 1 7.7652 0.0000 . 1 . . . . . 677 GLU H . 53823 1 116 . 1 . 1 79 79 GLU CA C 13 58.0403 0.0000 . 1 . . . . . 677 GLU CA . 53823 1 117 . 1 . 1 79 79 GLU N N 15 127.0795 0.0000 . 1 . . . . . 677 GLU N . 53823 1 stop_ save_